2-cyclohexyl-N-{2-[4-(4-methyl-1,4-diazepane-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}acetamide

• ChemBase ID: 693196
• Molecular Formular: C19H32N6O2
• Molecular Mass: 376.49638
• Monoisotopic Mass: 376.25867429
• SMILES: c1(nnn(c1)CCNC(=O)CC1CCCCC1)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1nnn(c1)CCNC(=O)CC1CCCCC1
• InChI: InChI=1S/C19H32N6O2/c1-23-9-5-10-24(13-12-23)19(27)17-15-25(22-21-17)11-8-20-18(26)14-16-6-3-2-4-7-16/h15-16H,2-14H2,1H3,(H,20,26)
• InChIKey: HJMQRFLKKIXRCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexyl-N-{2-[4-(4-methyl-1,4-diazepane-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}acetamide
• IUPAC Traditional name: 2-cyclohexyl-N-{2-[4-(4-methyl-1,4-diazepane-1-carbonyl)-1,2,3-triazol-1-yl]ethyl}acetamide
• Synonyms: 2-cyclohexyl-N-(2-{4-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.38723
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1866263
• LogD (pH = 7.4): 0.49988076
• Log P: 0.9351186
• Molar Refractivity: 115.9046 cm^3
• Polarizability: 39.875946 Å^3
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.63
• LOG S: -3.05
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 6